(1S,2R,4R)-2-(2H3)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 173649
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C1[C@@]2([C@@](C[C@@H](C1)C2(C)C)(O)C)C
• Canonical SMILES: C[C@@]12CC[C@@H](C2(C)C)C[C@@]1(C)O
• InChI: InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10+,11-/m1/s1
• InChIKey: LFYXNXGVLGKVCJ-DVVUODLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2R,4R)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (1R,2R,4R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol-d3; (1R-exo)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol-d3; (-)-2-exo-Hydroxy-2-methylbornane-d3; (-)-2-Methyl Isoborneol-d3

Database IDs

• CAS Number: 135441-89-3
• PubChem SID: 164229559
• PubChem CID: 71750314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2700343
• LogD (pH = 7.4): 2.2700346
• Log P: 2.2700346
• Molar Refractivity: 49.9525 cm^3
• Polarizability: 20.156242 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 76-78°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M314002

A labelled derivative of Camphor.

REFERENCES

• Persson, P., et al.: J. Agric. Food Chem., 28, 1344 (1980)
• Money, T., et al.: Nat. Prod. Rep., 253 (1980)